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PUBCHEM-ZINC01851740

 MMsINC code: MMs02825988
Type: Neutral
Formula: C16H24N2O
SMILES:   OC(CN(C)C)c1c2c(n(c1)CCCC)cccc2
InChI:   InChI=1/C16H24N2O/c1-4-5-10-18-11-14(16(19)12-17(2)3)13-8-6-7-9-15(13)18/h6-9,11,16,19H,4-5,10,12H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.381 g/mol  logS: -2.2819  SlogP: 3.3983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626303  Sterimol/B1: 2.49827  Sterimol/B2: 2.77717  Sterimol/B3: 4.06671
  Sterimol/B4: 7.21732  Sterimol/L: 16.2022 
 
 Surface and Volume Properties
  Accessible surface: 534.66  Positive charged surface: 399.568  Negative charged surface: 131.368  Volume: 284.5
  Hydrophobic surface: 460.517  Hydrophilic surface: 74.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02825989
PUBCHEM-ZINC01851740